EcoDrugPlus


Synonyms	Demofix Ertaczo FI-7045 Sertaconazole
Status
Molecule Category	Free-form
ATC	D01AC14 G01AF19
UNII	72W71I16EG
EPA CompTox	DTXSID0048551


InChI Key	JLGKQTAYUIMGRK-UHFFFAOYSA-N
Smiles	Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
InChI	InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2

Property Name	Value
Molecular Formula	C20H15Cl3N2OS
Molecular Weight	437.78
AlogP	7.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	27.05
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	27.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	71.3

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	71.3

Resources	Reference
ChEBI	83682
ChEMBL	CHEMBL1201196
DrugBank	DB01153
DrugCentral	2434
FDA SRS	72W71I16EG
Human Metabolome Database	HMDB0015284
PharmGKB	PA164748328
PubChem	65863
SureChEMBL	SCHEMBL66043

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SERTACONAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References